General Information of the Compound
Compound ID
CP0497712
Compound Name
N,N-dimethyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]ethanamine
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Structure
Formula
C12H15N3S2
Molecular Weight
265.407
Canonical SMILES
CN(C)CCSc1nc(cs1)-c1ccncc1
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InChI
InChI=1S/C12H15N3S2/c1-15(2)7-8-16-12-14-11(9-17-12)10-3-5-13-6-4-10/h3-6,9H,7-8H2,1-2H3
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InChIKey
VQVFEOWWKRLYCL-UHFFFAOYSA-N
CAS
90632-68-1
Physicochemical Property
logP
2.8588
Rotatable Bonds
5
Heavy Atom Count
17
Polar Areas
29.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
17

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 452533
ChEMBL ID
CHEMBL350166
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 90 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 200 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 27 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 130 nM
   TI
   LI
   LO
   TS